Flakinin a (C15H20O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1[C@H]2[C@@H]3[C@@H](C[C@H]4[C@@]3([C@@H]([C@@H]1O)OC4=O)C)OC2=O

InChI

InChI=1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1

InChIKey

ARTRGGOHXKOVOA-MPGIMBTLSA-N

Compound name

(1R,4S,5S,6R,7S,10S,11R,12S)-6-hydroxy-11-methyl-5-propan-2-yl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridecane-3,9-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	281.138346	161.8
[M+Na]+	303.120288	169.9
[M-H]-	279.123794	166.7
[M+NH4]+	298.164893	185.7
[M+K]+	319.094228	168.5
[M+H-H2O]+	263.128330	161.5
[M+HCOO]-	325.129271	173.8
[M+CH3COO]-	339.144921	202.2
[M+Na-2H]-	301.105736	161.2
[M]+	280.13052142	164.8
[M]-	280.13161858	164.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.138346

161.8

[M+Na]+

303.120288

169.9

[M-H]-

279.123794

166.7

[M+NH4]+

298.164893

185.7

[M+K]+

319.094228

168.5

[M+H-H2O]+

263.128330

161.5

[M+HCOO]-

325.129271

173.8

[M+CH3COO]-

339.144921

202.2

[M+Na-2H]-

301.105736

161.2

[M]+

280.13052142

164.8

[M]-

280.13161858

164.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Flakinin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe